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CHEMBLOCK-ZINC00643441

 MMsINC code: MMs00505945
Type: Neutral
Formula: C17H17N5O3S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)-c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C17H17N5O3S/c23-26(24,21-9-11-25-12-10-21)17-7-3-15(4-8-17)14-1-5-16(6-2-14)22-13-18-19-20-22/h1-8,13H,9-12H2

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Potential Energy
Epot(MMFF94)=97.3193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.421 g/mol  logS: -3.68475  SlogP: 1.3502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397225  Sterimol/B1: 2.43791  Sterimol/B2: 3.64272  Sterimol/B3: 3.81376
  Sterimol/B4: 4.94955  Sterimol/L: 18.5618 
 
 Surface and Volume Properties
  Accessible surface: 586.477  Positive charged surface: 305.454  Negative charged surface: 236.621  Volume: 325.25
  Hydrophobic surface: 469.444  Hydrophilic surface: 117.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.